ID: ALA2392165
Chembl Id: CHEMBL2392165
PubChem CID: 71733653
Max Phase: Preclinical
Molecular Formula: C18H12ClNO5
Molecular Weight: 357.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(C(=O)Nc2cc(Cl)cc3c(=O)cc(C(=O)O)oc23)c1
Standard InChI: InChI=1S/C18H12ClNO5/c1-9-3-2-4-10(5-9)17(22)20-13-7-11(19)6-12-14(21)8-15(18(23)24)25-16(12)13/h2-8H,1H3,(H,20,22)(H,23,24)
Standard InChI Key: MHFUMXCPFDMBDB-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 357.75 | Molecular Weight (Monoisotopic): 357.0404 | AlogP: 3.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.61 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.90 | CX Basic pKa: ┄ | CX LogP: 3.51 | CX LogD: -0.02 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -0.94 |
| 1. Funke M, Thimm D, Schiedel AC, Müller CE.. (2013) 8-Benzamidochromen-4-one-2-carboxylic acids: potent and selective agonists for the orphan G protein-coupled receptor GPR35., 56 (12): [PMID:23713606] [10.1021/jm400587g] |
| 2. Thimm D, Funke M, Meyer A, Müller CE.. (2013) 6-Bromo-8-(4-[(3)H]methoxybenzamido)-4-oxo-4H-chromene-2-carboxylic Acid: a powerful tool for studying orphan G protein-coupled receptor GPR35., 56 (17): [PMID:23888932] [10.1021/jm4009373] |
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